{"id":"W2921285907","doi":"10.1007/s00894-019-3959-x","title":"Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study","year":2019,"lang":"en","type":"article","venue":"Journal of Molecular Modeling","topic":"Free Radicals and Antioxidants","field":"Chemistry","cited_by":44,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Conselho Nacional de Desenvolvimento Científico e Tecnológico","keywords":"Myricetin; Chemistry; Bond-dissociation energy; Density functional theory; Dissociation (chemistry); Ionization energy; Proton affinity; Computational chemistry; Basis set; Enthalpy; Molecule; Antioxidant; Physical chemistry; Ionization; Organic chemistry; Thermodynamics; Ion; Flavonoid; Kaempferol; Physics; Protonation","routes":{"ca_aff":true,"ca_fund":false,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001949716,0.0002192754,0.0005513389,0.0001053462,0.0000772249,0.00003339994,0.0003776396,0.0001184066,0.0001210223],"category_scores_gemma":[0.0002582681,0.0001657234,0.0003181099,0.0002116401,0.00009468653,0.0001884597,0.0001265068,0.0003660927,0.00000116754],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00006128151,"about_ca_system_score_gemma":0.0003145162,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005464063,"about_ca_topic_score_gemma":0.000002865133,"domain_scores_codex":[0.9958169,0.0002595949,0.001222109,0.0002572745,0.002219672,0.0002244683],"domain_scores_gemma":[0.9971969,0.00007978957,0.001097833,0.0003189011,0.001236424,0.00007015328],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.00007788533,0.0003561297,0.001710174,0.00009349969,0.0002261298,0.00001452138,0.0003550839,0.4304231,0.5659024,0.00006875346,0.00000927732,0.0007630673],"study_design_scores_gemma":[0.00559874,0.0002600221,0.004041144,0.0008737716,0.001149024,0.0002590788,0.001703072,0.8231383,0.1578556,0.004820986,0.00001027896,0.0002899707],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9831243,0.001802009,0.01406932,0.000200928,0.0001522881,0.0002429169,0.000009927823,0.000006582435,0.0003916945],"genre_scores_gemma":[0.9971032,0.00006488493,0.002666289,0.00004212347,0.00007595687,0.000002597126,0.000001409212,0.00003028979,0.00001323626],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4080468,"threshold_uncertainty_score":0.6758002,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01845984661159294,"score_gpt":0.26659933802246,"score_spread":0.2481394914108671,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}